2 papers
quant-ph2021
Analyzing cases of significant nondynamic correlation with DFT using the Atomic Populations of Effectively Localized Electrons
Conrad Lewis, Emil Proynov, Jianguo Yu +1
Multireference effects are associated with degeneracies and near-degeneracies of the ground state and are critical to a variety of systems. Most approximate functionals of density…
physics.chem-ph2021
Reducing charge delocalization error of density functional theory
Emil Proynov, Jing Kong
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of sy…